4-{(E)-[2-(1,3-Benzothiazol-2-yl)hydrazinylidene]methyl}-N,N-bis(2-chloroethyl)aniline
Basic information
- CAS
802-58-4- Standard SMILES
ClCCN(CCCl)c1ccc(/C=N/Nc2nc3ccccc3s2)cc1- InChIKey
XJMFQDQSJWOMAB-FYJGNVAPSA-N- Molecular formula
- C18H18Cl2N4S
- Average molar mass
- 393.3 g/mol
- Monoisotopic mass
- 392.0629232
Names & identifiers
- Preferred name
- 4-{(E)-[2-(1,3-Benzothiazol-2-yl)hydrazinylidene]methyl}-N,N-bis(2-chloroethyl)aniline
- IUPAC
- N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
Names & synonyms
802-58-4NSC61658NSC-61658NSC-64331DTXSID50430131NSC643314-{(E)-[2-(1,3-Benzothiazol-2-yl)hydrazinylidene]methyl}-N,N-bis(2-chloroethyl)aniline
Database identifiers
- CAS
802-58-4- PubChem CID
- 9561563
- DTXSID
DTXSID50430131- Nikkaji
- J2.982.845H
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 68.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 412
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Compound notes
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